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Automatic fitting to 'powder' EPR spectra of coupled paramagnetic species employing Feynman's theorem
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Chemical Physics .
Linköping University, Faculty of Health Sciences. Linköping University, Department of Medicine and Health Sciences, Radiation Physics .
Laboratoire de Chimie Physique, UPMC and CNRS, 75005 Paris, France.
Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima 739-8527, Japan.
2006 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, Vol. 63, no 4, 830-835 p.Article in journal (Refereed) Published
Abstract [en]

A previous automatic fitting procedure of EPR spectra has been extended with the purpose to characterise coupled paramagnetic complexes in powders and frozen solutions. The theoretical EPR spectra were obtained by matrix diagonalization of a general spin Hamiltonian. A least-squares fitting procedure using analytical derivatives of the calculated spectrum with respect to the spectroscopic, fine structure, nuclear quadrupole, electron-electron, and hyperfine coupling tensors was used to refine those parameters. The powder spectra of matrix isolated CF3 and RCF2CF2 radicals, previously measured at low temperature, were reanalysed with this method. A theoretically modeled complex consisting of a Cu2+ ion, featuring an axially symmetric g-tensor and 63Cu hyperfine structure anisotropy, and a free radical located at different orientations, with respect to the symmetry axis of the Cu2+ ion, was examined in order to investigate the possibility to recover the magnetic parameters of the separate units and the magnetic couplings between them. © 2005 Elsevier B.V. All right reserved.

Place, publisher, year, edition, pages
2006. Vol. 63, no 4, 830-835 p.
Keyword [en]
Automatic fitting procedure, EPR spectra, Fluorocarbon radicals, Frozen solutions
National Category
Medical and Health Sciences
URN: urn:nbn:se:liu:diva-50266DOI: 10.1016/j.saa.2005.10.011OAI: diva2:271162
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-11

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Lund, AndersGustafsson, Håkan
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The Institute of TechnologyChemical Physics Faculty of Health SciencesRadiation Physics
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